default jastrow

qmctorch/wavefunction/slater_jastrow.py

@@ -9,6 +9,8 @@
 from .. import log
 
 from .wf_base import WaveFunction
+from .jastrows.elec_elec.jastrow_factor_electron_electron import JastrowFactorElectronElectron
+from .jastrows.elec_elec.kernels import PadeJastrowKernel
 from .jastrows.combine_jastrow import CombineJastrow
 from .orbitals.atomic_orbitals import AtomicOrbitals
 from .orbitals.atomic_orbitals_backflow import AtomicOrbitalsBackFlow
@@ -21,7 +23,7 @@ class SlaterJastrow(WaveFunction):
     def __init__(
         self,
         mol,
-        jastrow=None,
+        jastrow='default',
         backflow=None,
         configs="ground_state",
         kinetic="jacobi",
@@ -42,8 +44,8 @@ def __init__(
 
         Args:
             mol (Molecule): a QMCTorch molecule object
-            jastrow_kernel (JastrowKernelBase, optional) : Class that computes the jastrow kernels
-            backflow_kernel (BackFlowKernelBase, optional) : kernel function of the backflow transformation
+            jastrow (JastrowKernelBase, optional) : Class that computes the jastrow kernels
+            backflow (BackFlowKernelBase, optional) : kernel function of the backflow transformation
             configs (str, optional): defines the CI configurations to be used. Defaults to 'ground_state'.
                 - ground_state : only the ground state determinant in the wave function
                 - single(n,m) : only single excitation with n electrons and m orbitals
@@ -181,18 +183,28 @@ def init_fc_layer(self):
     def init_jastrow(self, jastrow):
         """Init the jastrow factor calculator"""
 
+        # if the jastrow is explicitly None we disable the factor
         if jastrow is None:
             self.jastrow = jastrow
             self.use_jastrow = False
 
+        # otherwise we use the jastrow provided by the user
         else:
             self.use_jastrow = True
 
-            if isinstance(jastrow, list):
+            # create a simple Pade Jastrow factor as default
+            if jastrow == 'default':
+                self.jastrow = JastrowFactorElectronElectron(self.mol, PadeJastrowKernel)
+
+            elif isinstance(jastrow, list):
                 self.jastrow = CombineJastrow(jastrow)
-            else:
+
+            elif isinstance(jastrow, nn.Module):
                 self.jastrow = jastrow
 
+            else:
+                raise TypeError('Jastrow factor not supported.')
+
             self.jastrow_type = self.jastrow.__repr__()
             if self.cuda:
                 self.jastrow = self.jastrow.to(self.device)